2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile

C10H8F3N3 — CID 138535095

IUPAC2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile
SMILESN#CCN1C=NC2CC(C(F)(F)F)=CC=C21
InChIInChI=1S/C10H8F3N3/c11-10(12,13)7-1-2-9-8(5-7)15-6-16(9)4-3-14/h1-2,6,8H,4-5H2
InChIKeyLGBWUAUXQQWYFK-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.00
Rot. Bonds1

About 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile

2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile (PubChem CID 138535095) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile
PubChem CID138535095
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile
SMILESN#CCN1C=NC2CC(C(F)(F)F)=CC=C21
InChIInChI=1S/C10H8F3N3/c11-10(12,13)7-1-2-9-8(5-7)15-6-16(9)4-3-14/h1-2,6,8H,4-5H2
InChIKeyLGBWUAUXQQWYFK-UHFFFAOYSA-N
XLogP2.00
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile (CID 138535095) is 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile is N#CCN1C=NC2CC(C(F)(F)F)=CC=C21.
What is the InChIKey of 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile?
The InChIKey is LGBWUAUXQQWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c11-10(12,13)7-1-2-9-8(5-7)15-6-16(9)4-3-14/h1-2,6,8H,4-5H2.
What are the key properties of 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile?
2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile has a molecular weight of 227.19 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 138535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).